Dalton

This article is a draft

This is not a complete article: This is a draft, a work in progress that is intended to be published into an article, which may or may not be ready for inclusion in the main wiki. It should not necessarily be considered factual or authoritative.

Introduction

The kernel of the Dalton2016 suite is the two powerful molecular electronic structure programs, Dalton and LSDalton. Together, the two programs provide an extensive functionality for the calculations of molecular properties at the HF, DFT, MCSCF, and CC levels of theory. Many of these properties are only available in the Dalton2016 suite.

Modules

$ module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha

Examples of input files

Example 1

ScriptINPUTMOLECULE

File : run_dalton_job.sh

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=3500M
#SBATCH --time=00-30:00

echo "Starting run at: `date`"

module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha

dltonlaun=dalton
dltonexec=dalton.x

echo "Running the example: dft_rspexci_nosym.dal"

${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS}  -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol

echo "Running the example:dft_rspexci_sym.dal"

${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_sym.dal -mol H2O_cc-pVDZ_sym.mol

echo "Program finished with exit code $? at: `date`"

File : dft_rspexci_nosym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
 3
**END OF DALTON INPUT

File : H2O_cc-pVDZ_nosym.mol

BASIS
cc-pVDZ
H2O

    2    0
        8.    1
O     0.0  0.0000000000 0.0
        1.    2
H1    1.430    0.0  1.1
H2   -1.430    0.0  1.1

Example 2

ScriptINPUTMOLECULE

File : run_dalton_job.sh

#!/bin/bash

#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem-per-cpu=3500M
#SBATCH --time=00-30:00

echo "Starting run at: `date`"

module load nixpkgs/16.09  intel/2016.4  openmpi/2.0.2 dalton/2017-alpha

dltonlaun=dalton
dltonexec=dalton.x

echo "Running the example: dft_rspexci_nosym.dal"

${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS}  -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol

echo "Running the example:dft_rspexci_sym.dal"

${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_sym.dal -mol H2O_cc-pVDZ_sym.mol

echo "Program finished with exit code $? at: `date`"

File : dft_rspexci_nosym.dal

**DALTON INPUT
.RUN RESPONSE
**INTEGRALS
.PROPRINT
**WAVE FUNCTIONS
.DFT
 B3LYP
**RESPONSE
*LINEAR
.SINGLE RESIDUE
.ROOTS
 3
**END OF DALTON INPUT

File : H2O_cc-pVDZ_nosym.mol

BASIS
cc-pVDZ
H2O

    2    0
        8.    1
O     0.0  0.0000000000 0.0
        1.    2
H1    1.430    0.0  1.1
H2   -1.430    0.0  1.1